Jolkinolide B

PubChem CID: 161954

Connections displayed (default: 10).

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Compound Synonyms	Jolkinolide B, 37905-08-1, (1S,3R,8R,10R,11R,12R,17R)-5,12,16,16-tetramethyl-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-6-one, CHEBI:69827, Bisoxireno(1,10a:3,4)phenanthro(3,2-b)furan-9(7aH)-one, 1,2,3,4,4a,5,6,11a,11b,11c-decahydro-4,4,8,11c-tetramethyl-, (4aR-(4aalpha,6aS,7abeta,10aR,11abeta,11balpha,11cbeta))-, (1S,3R,8R,10R,11R,12R,17R)-5,12,16,16-tetramethyl-2,7,9-trioxahexacyclo(9.8.0.01,3.04,8.08,10.012,17)nonadec-4-en-6-one, Jolkinolide B (Standard), CHEMBL404387, HY-N0732R, DTXSID70958923, (4aR,6aS,7aR,10aR,11aR,11bR,11cR)-4,4,8,11c-tetramethyl-1,2,3,4,4a,5,6,11a,11b,11c-decahydrobis(oxireno)[2',3':1,10a, 2'',3'':3,4]phenanthro[3,2-b]furan-9(7aH)-one, HY-N0732, MBA90508, NSC700087, AKOS032946071, NSC-700087, DA-74678, MS-24967, NCI60_035896, CS-0009745, Q27138168, (1S,3R,8R,10R,11R,12R,17R)-5,12,16,16-tetramethyl-2,7,9-trioxahexacyclo[9.8.0.0,.0,.0,.0,nonadec-4-en-6-one, 4,4,8,11b-tetramethyl-2,3,4,4a,5,6,6a,7,10a,11,11a,11b-dodecahydro- 1H,9H-6a:7,10a:11-diepoxyphenanthro[3,2-b]furan-9-one, 4,4,8,11c-Tetramethyl-1,2,3,4,4a,5,6,11a,11b,11c-decahydrobisoxireno[3,4:1,10a]phenanthro[3,2-b]furan-9(7aH)-one, Bisoxireno[1,4]phenanthro[3,2-b]furan-9(7aH)-one, 1,2, 3,4,4a,5,6,11a,11b,11c-decahydro-4,4,8,11c-tetramethyl-, [4aR-(4a.alpha.,6aS,7a.beta.,10aR,11a.beta.,11b.alpha.,11c.beta,)]-
Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	51.4
Hydrogen Bond Donor Count	0.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	CC1CC2C3CC34CCC3CCCCC3C4C3CC23C1
Np Classifier Class	Secoabietane diterpenoids
Deep Smiles	O=CO[C@]C=C5C))[C@H]O[C@@]3[C@@H][C@H]7O8))[C@]C)CCCC[C@H]6CC%10)))C)C
Heavy Atom Count	24.0
Classyfire Class	Naphthofurans
Scaffold Graph Node Level	OC1CC2C3OC34CCC3CCCCC3C4C3OC23O1
Isotope Atom Count	0.0
Molecular Complexity	723.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	7.0
Uniprot Id	n.a.
Iupac Name	(1S,3R,8R,10R,11R,12R,17R)-5,12,16,16-tetramethyl-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-6-one
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Organoheterocyclic compounds
Xlogp	3.2
Gsk 4 400 Rule	True
Molecular Formula	C20H26O4
Scaffold Graph Node Bond Level	O=C1C=C2C3OC34CCC3CCCCC3C4C3OC23O1
Prediction Swissadme	0.0
Inchi Key	SOVOCMGDFRGRKF-MCDHERAVSA-N
Silicos It Class	Soluble
Fcsp3	0.85
Logs	-5.32
Rotatable Bond Count	0.0
Logd	4.427
Synonyms	jolkinolide b
Esol Class	Soluble
Functional Groups	CC1=C2[C@H]3O[C@@]3(C)C[C@H]3O[C@@]23OC1=O
Compound Name	Jolkinolide B
Prediction Hob Swissadme	0.0
Exact Mass	330.183
Formal Charge	0.0
Monoisotopic Mass	330.183
Hydrogen Bond Acceptor Count	4.0
Molecular Weight	330.4
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	7.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	True
Esol	-3.8731288000000004
Inchi	InChI=1S/C20H26O4/c1-10-12-14-19(22-14)9-6-11-17(2,3)7-5-8-18(11,4)13(19)15-20(12,23-15)24-16(10)21/h11,13-15H,5-9H2,1-4H3/t11-,13+,14-,15-,18-,19+,20-/m1/s1
Smiles	CC1=C2[C@@H]3[C@]4(O3)CC[C@H]5[C@]([C@@H]4[C@@H]6[C@]2(O6)OC1=O)(CCCC5(C)C)C
Nring	6.0
Np Classifier Biosynthetic Pathway	Terpenoids
Defined Bond Stereocenter Count	0.0
Egan Rule	True
Np Classifier Superclass	Diterpenoids

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120. Outgoing r'ship FOUND_IN to/from Suregada Multiflora (Plant) Rel Props:Reference:ISBN:9788185042138; ISBN:9788185042145

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Jolkinolide B

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Phytochemical Properties

Associated Connections 120

Plant Connections 120